Molecule ID: mol30119

SMILES: CCOP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3C(=O)NC(N)=NC32)C[C@@H]1OP(=O)(O)OCC

InChI: InChI=1S/C14H25N5O10P2/c1-3-25-30(21,22)27-6-9-8(29-31(23,24)26-4-2)5-10(28-9)19-7-16-11-12(19)17-14(15)18-13(11)20/h7-12H,3-6H2,1-2H3,(H,21,22)(H,23,24)(H3,15,17,18,20)/t8-,9+,10+,11?,12?/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
9.59 AttenGpKa training set -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization